iterations/neb0_image03_iter6.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image03
@Columns AsymmetricAtom
AtomicNumber int 0
Connections string {{}}
Fractional double {{0.0 0.0 0.0}}
Name string {{}}
Site int 1
Spin double 0.0
WyckoffPosition int -1
@end
@data
14 {} {0.848251579066 0.307024114117 0.0630965847615} Si1 1 0.0 1
14 {} {0.84866052674 0.385121749914 0.444562382567} Si2 2 0.0 1
14 {} {0.0981010272212 0.306960064801 0.193026920969} Si3 3 0.0 1
14 {} {0.098488918014 0.383095231024 0.317953558915} Si4 4 0.0 1
14 {} {0.855524974008 0.541251741695 0.435965670785} Si5 5 0.0 1
14 {} {0.10325437971 0.537248703178 0.307432022225} Si6 6 0.0 1
14 {} {0.848528998056 0.45824166304 0.0655636117221} Si7 7 0.0 1
14 {} {0.844597269215 0.229163089677 0.442092384997} Si8 8 0.0 1
14 {} {0.0990722598664 0.458260969144 0.192794824024} Si9 9 0.0 1
14 {} {0.0945585483237 0.22849430065 0.314064137995} Si10 10 0.0 1
8 {} {0.350365471881 0.591931284458 0.521820961621} O1 11 0.0 1
14 {} {0.347803808729 0.656762462591 0.523173327767} Si11 12 0.0 1
8 {} {0.11204566527 0.589536474784 0.211649332944} O2 13 0.0 1
1 {} {0.0121229548791 0.593457832677 0.151537855263} H1 14 0.0 1
8 {} {0.3336633438 0.177754072178 0.541244582851} O3 15 0.0 1
1 {} {0.932856459737 0.174740634741 0.601757634734} H2 16 0.0 1
8 {} {0.0835138416862 0.176841084919 0.216046995974} O4 17 0.0 1
1 {} {0.182486698786 0.173312792131 0.155865555948} H3 18 0.0 1
14 {} {0.848316362249 0.307591012597 0.564395068888} Si12 19 0.0 1
14 {} {0.849178823026 0.38349758306 0.938953544709} Si13 20 0.0 1
14 {} {0.0982511273942 0.308000580466 0.693619929655} Si14 21 0.0 1
14 {} {0.0993847105244 0.386127186925 0.812334286412} Si15 22 0.0 1
14 {} {0.850665952875 0.536854025312 0.949737195676} Si16 23 0.0 1
14 {} {0.0993572880149 0.540797046802 0.822287618083} Si17 24 0.0 1
14 {} {0.85019257181 0.464033676045 0.562130183722} Si18 25 0.0 1
14 {} {0.844588001575 0.228417879377 0.942764606207} Si19 26 0.0 1
14 {} {0.0994494384484 0.464671119984 0.692277376178} Si20 27 0.0 1
14 {} {0.0946292462537 0.229304029165 0.814988225769} Si21 28 0.0 1
8 {} {0.361310327995 0.588857453598 0.0461798722502} O5 29 0.0 1
1 {} {0.261718191274 0.593442996234 0.106442037087} H4 30 0.0 1
8 {} {0.116696625472 0.595454551085 0.754960195742} O6 31 0.0 1
1 {} {0.0347452554367 0.626034852336 0.72785935335} H5 32 0.0 1
8 {} {0.333565398958 0.176834468319 0.041083475355} O7 33 0.0 1
1 {} {0.932626419965 0.17342130094 0.101361914353} H6 34 0.0 1
8 {} {0.0837758056502 0.178461539252 0.714702896663} O8 35 0.0 1
1 {} {0.183141171237 0.174963014116 0.654670881609} H7 36 0.0 1
14 {} {0.348085349076 0.307001143657 0.0631592321579} Si22 37 0.0 1
14 {} {0.348957701452 0.384729521303 0.444105821119} Si23 38 0.0 1
14 {} {0.598224938495 0.307009849359 0.192855329747} Si24 39 0.0 1
14 {} {0.599064842048 0.383181442051 0.31772745639} Si25 40 0.0 1
14 {} {0.353687512942 0.539023396779 0.433767575101} Si26 41 0.0 1
14 {} {0.605555952553 0.538592684094 0.309065684994} Si27 42 0.0 1
14 {} {0.350165812361 0.45810504591 0.0664802703941} Si28 43 0.0 1
14 {} {0.344625504853 0.228984045893 0.442036932895} Si29 44 0.0 1
14 {} {0.600205660637 0.458985239511 0.194712974232} Si30 45 0.0 1
14 {} {0.594629948039 0.228519209598 0.313914201934} Si31 46 0.0 1
8 {} {0.850609958387 0.594528052452 0.523121184245} O9 47 0.0 1
1 {} {0.943595141226 0.621136520885 0.523702560641} H8 48 0.0 1
8 {} {0.615073076712 0.589319461766 0.209346518309} O10 49 0.0 1
1 {} {0.513229309204 0.59360807963 0.150892996318} H9 50 0.0 1
8 {} {0.833613706652 0.17802702032 0.541548626278} O11 51 0.0 1
1 {} {0.432766671265 0.174450402681 0.601526728444} H10 52 0.0 1
8 {} {0.58378471062 0.176864721693 0.215888327776} O12 53 0.0 1
1 {} {0.682682447851 0.173374711054 0.155608625834} H11 54 0.0 1
14 {} {0.348118358381 0.307355175449 0.564375191229} Si32 55 0.0 1
14 {} {0.349267166383 0.383510380672 0.939236279685} Si33 56 0.0 1
14 {} {0.598201991713 0.307754328311 0.693369409615} Si34 57 0.0 1
14 {} {0.599227057788 0.385643306129 0.812382822809} Si35 58 0.0 1
14 {} {0.349285307418 0.536681703196 0.951083534694} Si36 59 0.0 1
14 {} {0.598129085353 0.53971933799 0.822613511458} Si37 60 0.0 1
14 {} {0.34977124068 0.463171602059 0.562762410883} Si38 61 0.0 1
14 {} {0.3445397348 0.228406185449 0.942850621692} Si39 62 0.0 1
14 {} {0.60010205526 0.463953422505 0.692056701308} Si40 63 0.0 1
14 {} {0.594533592261 0.229178112993 0.814983977165} Si41 64 0.0 1
8 {} {0.861993332583 0.589383296846 0.0441499866352} O13 65 0.0 1
1 {} {0.76241182108 0.593395263255 0.104980832263} H12 66 0.0 1
8 {} {0.592659065708 0.594677584143 0.742930688901} O14 67 0.0 1
14 {} {0.60046486734 0.659685901589 0.740303561601} Si42 68 0.0 1
8 {} {0.833760434017 0.17685675452 0.0410325647608} O15 69 0.0 1
1 {} {0.432591520614 0.173347617247 0.101246133352} H13 70 0.0 1
8 {} {0.583629412637 0.178290055522 0.714853440884} O16 71 0.0 1
1 {} {0.682940939738 0.174921167451 0.654723584106} H14 72 0.0 1
7 {} {0.466080822632 0.685791335549 0.634252796513} N 73 0.0 1
1 {} {0.45430499562 0.73259302332 0.641749245649} H16 74 0.0 1
9 {} {0.803235365313 0.674308516192 0.721414374743} F4 75 0.0 1
9 {} {0.361781761638 0.681089196688 0.387149191957} F5 76 0.0 1
9 {} {0.556249318489 0.680764920123 0.875761968015} F3 77 0.0 1
9 {} {0.144008264732 0.668366701309 0.550326714951} F1 78 0.0 1
9 {} {0.427144617687 0.792431934106 0.665364287997} F2 79 0.0 1
9 {} {0.567562863803 0.761754357867 0.5384394457} F6 80 0.0 1
@end
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Constraints string {a b c A B G}
Origin int {{0 0 0}}
Parameters double {{10.0 10.0 10.0 90.0 90.0 90.0}}
PrimitiveData double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
RotationMatrix double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
SpaceGroup string P1
SpaceGroupNumber int 1
ToCartesians double {{{10.0 0.0 0.0} {0.0 10.0 0.0} {0.0 0.0 10.0}}}
ToFractionals double {{{0.10000000000000001 0.0 0.0} {0.0 0.10000000000000001 0.0} {0.0 0.0 0.10000000000000001}}}
@end
@data
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@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
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@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end